CID 88763605

C9H7NOTl — CID 88763605

IUPAC—
SMILESN#CCC(=O)c1ccccc1.[Tl]
InChIInChI=1S/C9H7NO.Tl/c10-7-6-9(11)8-4-2-1-3-5-8;/h1-5H,6H2;
InChIKeyWOJXUMYQEGXPDT-UHFFFAOYSA-N
MW349.54 g/mol
LogP1.40
Rot. Bonds2

About CID 88763605

CID 88763605 (PubChem CID 88763605) has the molecular formula C9H7NOTl and a molecular weight of 349.54 g/mol.

Molecular Properties

Compound NameCID 88763605
PubChem CID88763605
Molecular FormulaC9H7NOTl
Molecular Weight349.54 g/mol
Exact Mass350.03
IUPAC Name—
SMILESN#CCC(=O)c1ccccc1.[Tl]
InChIInChI=1S/C9H7NO.Tl/c10-7-6-9(11)8-4-2-1-3-5-8;/h1-5H,6H2;
InChIKeyWOJXUMYQEGXPDT-UHFFFAOYSA-N
XLogP1.40
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze CID 88763605 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-cyanoacetyl)benzonitrile
CID 23423882
CID 173152165
CID 173152165
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
3-(2-aminophenyl)-3-oxopropanenitrile
CID 15723623
3-[4-(methylamino)phenyl]-3-oxopropanenitrile
CID 156767557
(2-cyanoacetyl) benzoate
CID 91061587
benzene;2-hydroxy-1-phenylethanone
CID 174663024
3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170824657
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
4-(2-cyanoacetyl)benzenesulfonamide
CID 91621751

Frequently Asked Questions

What is the IUPAC name of CID 88763605?
The IUPAC name of CID 88763605 (CID 88763605) is not available.
What is the SMILES notation for CID 88763605?
The canonical SMILES for CID 88763605 is N#CCC(=O)c1ccccc1.[Tl].
What is the InChIKey of CID 88763605?
The InChIKey is WOJXUMYQEGXPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.Tl/c10-7-6-9(11)8-4-2-1-3-5-8;/h1-5H,6H2;.
What are the key properties of CID 88763605?
CID 88763605 has a molecular weight of 349.54 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88763605 is sourced from PubChem (CID 88763605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).